WebMO Job Summary

572032: C10H10O3N(+1) meta-arenium, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C10H10NO3(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -667.105237423 Hartree
ZPE 0.187223 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -666.906233 Hartree
Enthalpy -666.905288 Hartree
Free Energy -666.957281 Hartree
Cv 45.039 cal/mol-K
Entropy 109.427 cal/mol-K
Dipole Moment 6.9023 Debye
Server batch (585096)
CPU time 11107.9 sec

Geometry Sequence Energies

Step Energy  
0 -667.016866365  
1 -667.066736486  
2 -667.091227484  
3 -667.099526256  
4 -667.089465638  
5 -667.101996102  
6 -667.102998519  
7 -667.102368898  
8 -667.104285813  
9 -667.104844116  
10 -667.105095746  
11 -667.105190090  
12 -667.105220083  
13 -667.105230930  
14 -667.105234347  
15 -667.105236005  
16 -667.105237153  
17 -667.105237368  
18 -667.105237423  
19 -667.105237423  
20 -667.105237423  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.35819 0.04530434185
b 0.45886 0.01530592207
c 0.35793 0.01193925966

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 33.0443 0.6798
2 A 45.7417 1.2736
3 A 85.0910 3.3639
4 A 103.7441 2.0003
5 A 177.8897 4.2510
6 A 194.4828 0.0191
7 A 259.2519 1.3139
8 A 290.7481 8.0311
9 A 308.0275 10.8732
10 A 359.0577 1.8829
11 A 419.8804 4.7789
12 A 438.3961 1.8606
13 A 482.6273 3.5554
14 A 493.5754 1.0714
15 A 529.8724 7.6055
16 A 547.7078 22.7503
17 A 595.3432 3.6829
18 A 609.6652 22.4192
19 A 683.1621 2.6902
20 A 699.6939 12.9055
21 A 737.1317 10.2452
22 A 788.9472 43.3425
23 A 827.7503 20.9463
24 A 840.8100 204.3968
25 A 854.5125 1.5972
26 A 892.8998 41.7861
27 A 903.6960 18.8463
28 A 938.1547 48.2396
29 A 968.2421 13.3815
30 A 1027.4235 3.2992
31 A 1038.4266 27.1672
32 A 1064.6726 7.7856
33 A 1070.7250 1.2192
34 A 1094.6700 3.9704
35 A 1132.2706 124.7852
36 A 1147.2127 18.1803
37 A 1170.5379 6.6368
38 A 1192.8213 41.4347
39 A 1213.7383 34.6724
40 A 1245.4316 0.9130
41 A 1277.0778 2.4859
42 A 1285.0297 56.9583
43 A 1347.4548 0.8989
44 A 1366.0480 6.2637
45 A 1378.9335 9.4688
46 A 1383.0210 290.4898
47 A 1407.4353 8.3308
48 A 1435.2883 94.9056
49 A 1463.5613 44.9628
50 A 1480.1504 14.1598
51 A 1490.0246 49.9612
52 A 1528.3068 8.2057
53 A 1553.4008 14.6706
54 A 1653.0220 229.6481
55 A 1738.5375 221.5370
56 A 1824.9472 144.5000
57 A 2951.8558 54.8041
58 A 2966.8817 41.0412
59 A 3028.6721 2.5796
60 A 3074.1728 13.0575
61 A 3091.7273 2.4894
62 A 3131.9685 3.1261
63 A 3134.0232 0.4839
64 A 3218.6969 1.7032
65 A 3221.3214 28.7191
66 A 3242.6202 15.4753
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974